MMsINC Database Search


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MMsINC code: MMs01131276

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃S

SMILES:

S(CC(=O)NCc1occc1)C1=NC(C)=C(Cc2ccccc2F)C(=O)N1C

InChI:

InChI=1/C20H20FN3O3S/c1-13-16(10-14-6-3-4-8-17(14)21)19(26)24(2)20(23-13)28-12-18(25)22-11-15-7-5-9-27-15/h3-9H,10-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8162 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -5.74059	SlogP: 3.37917	Reactive groups: 0

Topological Properties
Globularity: 0.0591197	Sterimol/B1: 2.28394	Sterimol/B2: 3.6175	Sterimol/B3: 5.82055
Sterimol/B4: 7.52013	Sterimol/L: 18.8319

Surface and Volume Properties
Accessible surface: 668.192	Positive charged surface: 405.258	Negative charged surface: 262.934	Volume: 365.5
Hydrophobic surface: 541.243	Hydrophilic surface: 126.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.